(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C26H26FNO4S2 — CID 155560265

IUPAC(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S[C@@H]2C[C@@H](c3ccccc3F)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H26FNO4S2/c1-17-7-11-19(12-8-17)33-25-15-24(21-5-3-4-6-23(21)27)28(16-22(25)26(29)30)34(31,32)20-13-9-18(2)10-14-20/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,30)/t22-,24+,25-/m1/s1
InChIKeyHVBJDELZFXHGGS-PZUNEJSGSA-N
MW499.63 g/mol
LogP5.44
Rot. Bonds6

About (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155560265) has the molecular formula C26H26FNO4S2 and a molecular weight of 499.63 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155560265
Molecular FormulaC26H26FNO4S2
Molecular Weight499.63 g/mol
Exact Mass499.13
IUPAC Name(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S[C@@H]2C[C@@H](c3ccccc3F)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H26FNO4S2/c1-17-7-11-19(12-8-17)33-25-15-24(21-5-3-4-6-23(21)27)28(16-22(25)26(29)30)34(31,32)20-13-9-18(2)10-14-20/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,30)/t22-,24+,25-/m1/s1
InChIKeyHVBJDELZFXHGGS-PZUNEJSGSA-N
XLogP5.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155560265) is (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S[C@@H]2C[C@@H](c3ccccc3F)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is HVBJDELZFXHGGS-PZUNEJSGSA-N. The full InChI is InChI=1S/C26H26FNO4S2/c1-17-7-11-19(12-8-17)33-25-15-24(21-5-3-4-6-23(21)27)28(16-22(25)26(29)30)34(31,32)20-13-9-18(2)10-14-20/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,30)/t22-,24+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 499.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155560265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).